cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

C16H26N4OS — CID 71926251

IUPACcycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nsc(N2CCCN(C(=O)C3CCCCCC3)CC2)n1
InChIInChI=1S/C16H26N4OS/c1-13-17-16(22-18-13)20-10-6-9-19(11-12-20)15(21)14-7-4-2-3-5-8-14/h14H,2-12H2,1H3
InChIKeyZHXZHFRDQQGEBI-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.86
Rot. Bonds2

About cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 71926251) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID71926251
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Namecycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nsc(N2CCCN(C(=O)C3CCCCCC3)CC2)n1
InChIInChI=1S/C16H26N4OS/c1-13-17-16(22-18-13)20-10-6-9-19(11-12-20)15(21)14-7-4-2-3-5-8-14/h14H,2-12H2,1H3
InChIKeyZHXZHFRDQQGEBI-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminocyclohexyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 119894220
[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119894196
[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434757
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133332964
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methanone
CID 171992743
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 120637568
(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119894997
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119894225
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133328044

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 71926251) is cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is Cc1nsc(N2CCCN(C(=O)C3CCCCCC3)CC2)n1.
What is the InChIKey of cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZHXZHFRDQQGEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-13-17-16(22-18-13)20-10-6-9-19(11-12-20)15(21)14-7-4-2-3-5-8-14/h14H,2-12H2,1H3.
What are the key properties of cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 322.48 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 71926251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).